CID 23623651

Bornyl isovalerate

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C

InChI

InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1

InChIKey

MPYYVGIJHREDBO-YWPYICTPSA-N

Compound name

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 91
Patents: 238.19328 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.200556	160.5
[M+Na]+	261.182498	167.4
[M-H]-	237.186004	163.3
[M+NH4]+	256.227103	187.6
[M+K]+	277.156438	165.3
[M+H-H2O]+	221.190540	157.9
[M+HCOO]-	283.191481	178.2
[M+CH3COO]-	297.207131	195.2
[M+Na-2H]-	259.167946	160.7
[M]+	238.19273142	162.5
[M]-	238.19382858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe